5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one

C25H42O2 — CID 123786888

IUPAC5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one
SMILESCC(=O)CCCC1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C
InChIInChI=1S/C25H42O2/c1-17(26)6-5-7-18-9-11-21-20-10-8-19-16-23(2,27)14-15-25(19,4)22(20)12-13-24(18,21)3/h18-22,27H,5-16H2,1-4H3
InChIKeyLJZSWJYAUITDAX-UHFFFAOYSA-N
MW374.61 g/mol
LogP6.16
Rot. Bonds4

About 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one

5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one (PubChem CID 123786888) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one.

Molecular Properties

Compound Name5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one
PubChem CID123786888
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one
SMILESCC(=O)CCCC1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C
InChIInChI=1S/C25H42O2/c1-17(26)6-5-7-18-9-11-21-20-10-8-19-16-23(2,27)14-15-25(19,4)22(20)12-13-24(18,21)3/h18-22,27H,5-16H2,1-4H3
InChIKeyLJZSWJYAUITDAX-UHFFFAOYSA-N
XLogP6.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one with MolForge

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Related Compounds

(3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166170906
(3S,8S,10S,13R,17S)-17-(4-hydroxy-4-methylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728847
17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123144288
(3S,14S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728627
(3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 138604516
methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 167490648
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
(3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 138510907
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
5-(4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-one
CID 153399297
(3R,5S,8R,9S,10S,13S,14S,17S)-17-amino-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134175181

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one?
The IUPAC name of 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one (CID 123786888) is 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one.
What is the SMILES notation for 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one?
The canonical SMILES for 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one is CC(=O)CCCC1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C.
What is the InChIKey of 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one?
The InChIKey is LJZSWJYAUITDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-17(26)6-5-7-18-9-11-21-20-10-8-19-16-23(2,27)14-15-25(19,4)22(20)12-13-24(18,21)3/h18-22,27H,5-16H2,1-4H3.
What are the key properties of 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one?
5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one has a molecular weight of 374.61 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one is sourced from PubChem (CID 123786888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).